<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115896</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.7447"
                        y3="-0.1725"
                        z3="-0.3695"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.7483"
                        y3="-0.2122"
                        z3="0.3680"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.9878"
                        y3="-1.0517"
                        z3="-0.5483"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.8421"
                        y3="0.6474"
                        z3="0.9221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.9986"
                        y3="-1.0978"
                        z3="0.4212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.8059"
                        y3="0.7351"
                        z3="-0.8357"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5227"
                        y3="-1.0935"
                        z3="-0.2573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5263"
                        y3="-1.1243"
                        z3="0.1977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.2731"
                        y3="-0.2366"
                        z3="-0.4835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.1306"
                        y3="1.4581"
                        z3="0.9839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.2791"
                        y3="-0.2728"
                        z3="0.4030"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.0897"
                        y3="1.5553"
                        z3="-0.8513"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2416"
                        y3="-0.2767"
                        z3="-0.1411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2726"
                        y3="-0.2665"
                        z3="0.1090"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.3620"
                        y3="0.5829"
                        z3="0.7964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.3285"
                        y3="0.6729"
                        z3="-0.7890"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0196"
                        y3="-1.1362"
                        z3="-0.0154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5232"
                        y3="0.7290"
                        z3="-1.5836"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5593"
                        y3="0.5599"
                        z3="1.6734"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.9726"
                        y3="-1.7990"
                        z3="0.2541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.8948"
                        y3="-1.5659"
                        z3="-1.5116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9997"
                        y3="1.3419"
                        z3="0.9714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7895"
                        y3="-0.0542"
                        z3="1.7630"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9634"
                        y3="-1.7595"
                        z3="-0.4526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9341"
                        y3="-1.7082"
                        z3="1.3291"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9681"
                        y3="1.4353"
                        z3="-0.7852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7273"
                        y3="0.1240"
                        z3="-1.7425"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6657"
                        y3="-1.7325"
                        z3="0.6222"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5040"
                        y3="-1.7290"
                        z3="-1.1508"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4947"
                        y3="-1.8058"
                        z3="1.0560"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6708"
                        y3="-1.7120"
                        z3="-0.7166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.1294"
                        y3="-0.9200"
                        z3="-0.5306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.3662"
                        y3="0.4205"
                        z3="-1.3545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.1191"
                        y3="2.2446"
                        z3="0.2201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1914"
                        y3="1.9680"
                        z3="1.9523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.1382"
                        y3="-0.9525"
                        z3="0.3556"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.3961"
                        y3="0.2929"
                        z3="1.3332"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.0981"
                        y3="2.2596"
                        z3="-0.0110"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.1210"
                        y3="2.1618"
                        z3="-1.7639"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.0954"
                        y3="0.3588"
                        z3="-1.0194"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.2622"
                        y3="0.3744"
                        z3="0.7368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.1336"
                        y3="0.3640"
                        z3="0.9908"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.2844"
                        y3="0.3803"
                        z3="-0.7722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.2622"
                        y3="1.2073"
                        z3="0.7758"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.4628"
                        y3="-0.0923"
                        z3="1.6551"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.2271"
                        y3="1.2973"
                        z3="-0.7306"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.4064"
                        y3="0.0889"
                        z3="-1.7144"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.1059"
                        y3="-1.7874"
                        z3="-0.8939"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.0667"
                        y3="-1.7871"
                        z3="0.8632"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.4581"
                        y3="1.2354"
                        z3="-1.8311"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.7821"
                        y3="1.4963"
                        z3="-1.3463"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.2102"
                        y3="0.1115"
                        z3="-2.4308"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.2583"
                        y3="-0.1391"
                        z3="2.4593"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5035"
                        y3="1.0312"
                        z3="1.9523"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.8218"
                        y3="1.3541"
                        z3="1.5356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
               </bondArray>
               <formula concise="C 17 H 36 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30380.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000115896.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115896</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 7 18 5 6 8 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 15 34 35 16 36 37 16 38 39 17 40 41 17 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.5331 1.533 1.5343 1.5283 1.5331 1.5328 1.5343 1.5284 1.5233 1.0966 1.0959 1.5236 1.0929 1.0964 1.5234 1.0966 1.0959 1.5235 1.093 1.0963 1.5238 1.0965 1.0966 1.5217 1.0964 1.0965 1.5224 1.0966 1.095 1.5223 1.0964 1.0961 1.5224 1.0965 1.095 1.5222 1.0965 1.0962 1.5314 1.0939 1.0932 1.5303 1.0929 1.0932 1.0957 1.097 1.0958 1.097 1.0969 1.0968 1.0917 1.0928 1.0941 1.094 1.0915 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 9 9 20 1 1 1 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 1 13 13 28 2 2 2 14 14 30 3 3 3 15 15 32 4 4 4 15 15 34 5 5 5 16 16 36 6 6 6 16 16 38 7 7 7 17 17 40 8 8 8 17 17 42 9 9 9 10 10 44 11 11 11 12 12 46 13 13 13 14 14 48 1 1 1 50 50 51 2 2 2 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 7 18 7 18 18 6 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 17 42 43 42 43 43 10 44 45 44 45 45 12 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">110.7003 108.0646 111.2937 108.0619 111.2873 107.2617 110.7076 108.0582 111.2865 108.068 111.2942 107.2546 111.8595 107.112 107.6254 110.1943 111.1032 108.7994 111.8702 109.203 107.5118 108.1742 110.4848 109.5766 111.8557 107.1411 107.6073 110.1352 111.1622 108.7922 111.8645 109.3179 107.5989 107.5467 110.6117 109.8975 110.6965 107.7343 107.5695 111.1534 111.0043 108.5447 109.1196 107.7921 107.8316 111.8565 111.2311 108.8692 111.9047 108.8787 111.0378 109.0252 109.9217 105.8676 111.9119 110.1557 109.2852 109.578 109.3529 106.4005 111.9038 108.8685 111.0668 109.0141 109.9231 105.8582 111.9173 110.1463 109.2957 109.5576 109.3634 106.404 113.4414 111.2565 111.3866 106.3731 106.4921 107.535 111.0366 112.518 111.8168 106.817 106.2345 108.0852 111.4562 109.8108 109.3985 109.8311 109.3762 106.8556 111.4528 109.8067 109.396 109.8302 109.3814 106.8617 111.2247 109.4051 109.5128 109.7592 109.6676 107.1824 109.245 109.873 108.8858 107.7156 109.345 111.741 108.9544 109.232 110.0583 109.2887 111.6751 107.5943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="180">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="180">4 4 4 7 7 7 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 7 7 7 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 5 5 5 6 6 6 8 8 8 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 8 8 8 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="180">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="180">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="180">9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 28 29 13 28 29 13 28 29 50 51 52 50 51 52 50 51 52 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 14 30 31 14 30 31 14 30 31 53 54 55 53 54 55 53 54 55 15 32 33 15 32 33 15 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 17 42 43 17 42 43 17 42 43 10 44 45 10 44 45 10 44 45 9 44 45 9 44 45 9 44 45 12 46 47 12 46 47 12 46 47 11 46 47 11 46 47 11 46 47 14 48 49 14 48 49 14 48 49 13 48 49 13 48 49 13 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="180">54.2493 -66.5936 176.5598 172.4055 51.5626 -65.284 -70.0707 169.0864 52.2398 -54.2224 -173.9384 67.2491 -172.3801 67.9039 -50.9087 70.1014 -49.6146 -168.4272 177.4108 -60.8653 55.9753 -62.758 58.9659 175.8065 57.3218 179.0458 -64.1136 49.2225 167.1859 -70.1351 -74.7656 43.1978 165.8768 167.2319 -74.8048 47.8743 54.2445 -66.5422 176.614 172.4084 51.6216 -65.2222 -70.0845 169.1288 52.2849 -54.22 -173.2258 67.4635 -172.3779 68.6163 -50.6943 70.1046 -48.9012 -168.2118 -178.6792 59.6485 -57.7401 -58.8396 179.4882 62.0995 61.2479 -60.4244 -177.813 -70.956 48.3664 166.2833 165.0467 -75.6309 42.2861 47.0373 166.3597 -75.7234 -54.6405 -175.2261 68.5984 64.3956 -56.1901 -172.3656 -174.9407 64.4737 -51.7018 54.5896 -67.5771 175.8662 174.908 52.7412 -63.8155 -65.1512 172.6821 56.1254 -54.6337 -175.1979 68.6275 64.3972 -56.1671 -172.3416 -174.9489 64.4869 -51.6877 54.5952 -67.5426 175.8957 174.6433 52.5054 -64.0562 -65.3381 172.5241 55.9625 179.595 -60.5141 59.4553 59.9036 179.7946 -60.2361 -61.0178 58.8732 178.8425 -178.1234 -58.4532 63.413 -58.9468 60.7234 -177.4103 63.0359 -177.294 -55.4277 54.1196 176.0589 -66.9663 174.6199 -63.4407 53.5341 -69.7478 52.1916 169.1664 -54.0906 -176.0182 67.0083 68.406 -53.5216 -170.4951 -175.3281 62.7443 -54.2292 54.1219 176.0551 -66.9666 174.6014 -63.4655 53.5129 -69.7832 52.15 169.1283 -54.0999 -176.0195 66.9972 68.3741 -53.5455 -170.5288 -175.3614 62.7191 -54.2643 -179.551 59.0284 -58.173 57.8162 -63.6044 179.1942 -56.6705 -178.0911 64.7075 -178.5445 -57.3309 60.1681 58.4381 179.6517 -62.8494 -56.7616 64.452 -178.0491</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="180">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 84762 LenC2= 14233 LenP2D= 43733.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 1.48D-03 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00161 0.00230 0.00243 0.00310 0.00333 0.00424 0.00454 0.00483 0.00571 0.00589 0.00608 0.00707 0.00750 0.00835 0.01896 0.01908 0.02135 0.02239 0.03249 0.03430 0.03555 0.03638 0.03826 0.03885 0.03907 0.03983 0.04054 0.04279 0.04331 0.04445 0.04528 0.04714 0.04747 0.04762 0.04775 0.04803 0.04816 0.04875 0.04905 0.04941 0.04961 0.04971 0.05038 0.05339 0.05428 0.05567 0.05650 0.05703 0.05708 0.05752 0.05763 0.05784 0.06342 0.06371 0.06632 0.06789 0.07836 0.07986 0.08072 0.08083 0.08168 0.08200 0.08255 0.08272 0.08281 0.08289 0.08312 0.08357 0.08391 0.08447 0.08649 0.08839 0.08882 0.08929 0.08974 0.11750 0.11838 0.11987 0.12094 0.12105 0.12197 0.12272 0.12598 0.12761 0.13329 0.13612 0.14679 0.15120 0.15985 0.16000 0.16005 0.16016 0.16049 0.16285 0.16403 0.16534 0.20132 0.21002 0.21608 0.21682 0.22361 0.22970 0.24605 0.27484 0.27607 0.28087 0.28328 0.28599 0.28736 0.28810 0.29052 0.29317 0.29516 0.29580 0.29738 0.29790 0.29920 0.29961 0.30065 0.30103 0.30444 0.31263 0.33813 0.33959 0.33998 0.34014 0.34029 0.34044 0.34056 0.34059 0.34064 0.34070 0.34071 0.34075 0.34078 0.34086 0.34094 0.34101 0.34110 0.34130 0.34137 0.34147 0.34155 0.34207 0.34227 0.34248 0.34311 0.34343 0.34367 0.34399 0.34453 0.34479 0.34489 0.34502 0.34569 0.34571 0.34633 0.35090 0.37893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13997839D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170802 0.00000197 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="350">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="350">2.94822 2.93242 2.92791 2.88043 2.94851 2.93275 2.92724 2.88059 2.90264 2.08791 2.08629 2.90569 2.08316 2.08913 2.90273 2.08809 2.08631 2.90574 2.08331 2.08885 2.91486 2.08799 2.08951 2.91459 2.08952 2.08798 2.91981 2.08911 2.08947 2.91756 2.09026 2.08900 2.91907 2.08899 2.08943 2.91873 2.09028 2.08889 2.93696 2.08961 2.08996 2.93687 2.08976 2.08977 2.08405 2.09374 2.08406 2.09357 2.09476 2.09531 2.07338 2.07750 2.08093 2.08104 2.07364 2.07741 1.90079 1.86444 1.91881 1.92303 1.93453 1.92085 1.90202 1.86425 1.91679 1.92372 1.93451 1.92117 1.98075 1.84078 1.85698 1.92416 1.95695 1.89855 1.97193 1.86814 1.84364 1.94578 1.92785 1.90215 1.98063 1.84175 1.85623 1.92469 1.95677 1.89810 1.97103 1.86766 1.84384 1.94704 1.92767 1.90220 2.03607 1.84649 1.84484 1.91951 1.92577 1.88383 2.03602 1.84412 1.84726 1.92414 1.92153 1.88338 1.94864 1.86253 1.94203 1.92641 1.93515 1.84494 1.95298 1.93475 1.86544 1.93305 1.92611 1.84744 1.94939 1.86287 1.94164 1.92669 1.93363 1.84554 1.95114 1.93439 1.86635 1.93222 1.92734 1.84860 1.91219 1.93919 1.93228 1.89923 1.90137 1.87872 1.91281 1.93749 1.93346 1.89672 1.90359 1.87892 1.93262 1.91891 1.91558 1.91921 1.91632 1.85986 1.93146 1.91888 1.91689 1.91912 1.91593 1.86028 1.96080 1.90792 1.91082 1.91296 1.90580 1.86296 1.91550 1.91145 1.90061 1.90353 1.90951 1.92323 1.90049 1.91554 1.91308 1.90887 1.92311 1.90275 0.93205 -1.17598 3.09235 3.00870 0.90067 -1.11418 -1.19064 2.98452 0.96966 -0.93488 -3.08334 1.17449 -2.97453 1.16020 -0.86516 1.17821 -0.97024 -2.99560 -3.12949 -0.98902 1.00638 -1.06734 1.07313 3.06853 1.07117 -3.07155 -1.07614 0.96276 3.05193 -1.12710 -1.13967 0.94950 3.05367 3.01180 -1.18221 0.92195 0.92859 -1.18069 3.08804 3.00660 0.89733 -1.11713 -1.19359 2.98032 0.96586 -0.93511 -3.08424 1.17366 -2.97564 1.15842 -0.86687 1.17626 -0.97288 -2.99816 3.13192 0.98731 -1.00760 -1.08739 3.05119 1.05627 1.05177 -1.09284 -3.08776 -1.13839 0.95063 3.03987 3.04218 -1.15198 0.93725 0.90940 2.99842 -1.19553 -0.95764 -3.06398 1.21471 1.10272 -1.00361 -3.00811 -3.06240 1.11445 -0.89005 0.97353 -1.19385 3.08395 3.07830 0.91091 -1.09447 -1.08726 3.02854 1.02315 -0.95529 -3.06263 1.21535 1.10661 -1.00073 -3.00594 -3.05884 1.11701 -0.88820 0.97731 -1.18738 3.08872 3.08173 0.91704 -1.09005 -1.08304 3.03546 1.02837 -3.10835 -1.00922 1.07743 1.07278 -3.11128 -1.02463 -1.00349 1.09564 -3.10090 -3.08788 -0.99256 1.09400 -0.98531 1.11001 -3.08662 1.09065 -3.09722 -1.01066 0.94180 3.06612 -1.17667 3.01041 -1.14846 0.89193 -1.23440 0.88992 2.93031 -0.95199 -3.07612 1.16605 1.21635 -0.90779 -2.94880 -3.02684 1.13221 -0.90880 0.94414 3.06756 -1.17396 3.01385 -1.14592 0.89574 -1.23097 0.89245 2.93411 -0.95695 -3.08023 1.16172 1.20895 -0.91433 -2.95556 -3.03257 1.12734 -0.91389 -3.07230 1.08327 -0.95176 1.08756 -1.04005 -3.07508 -0.95614 -3.08375 1.16441 -3.11118 -0.98644 1.04859 1.05197 -3.10647 -1.07144 -0.99179 1.13295 -3.11520</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000011 0.006651 0.001708</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.699636e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 7 18 5 6 8 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 15 34 35 16 36 37 16 38 39 17 40 41 17 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.5601 1.5517 1.5494 1.5243 1.5602 1.552 1.549 1.5244 1.5361 1.1049 1.104 1.5375 1.1023 1.1056 1.5361 1.105 1.104 1.5376 1.1024 1.1054 1.5424 1.1049 1.1057 1.5423 1.1057 1.1049 1.5451 1.1055 1.1057 1.5439 1.1061 1.1054 1.5447 1.1054 1.1057 1.5445 1.1061 1.1054 1.5541 1.1057 1.1059 1.5541 1.1058 1.1058 1.1028 1.1079 1.1028 1.1078 1.1085 1.1088 1.0972 1.0993 1.1012 1.1012 1.0973 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 9 9 20 1 1 1 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 1 13 13 28 2 2 2 14 14 30 3 3 3 15 15 32 4 4 4 15 15 34 5 5 5 16 16 36 6 6 6 16 16 38 7 7 7 17 17 40 8 8 8 17 17 42 9 9 9 10 10 44 11 11 11 12 12 46 13 13 13 14 14 48 1 1 1 50 50 51 2 2 2 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 7 18 7 18 18 6 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 17 42 43 42 43 43 10 44 45 44 45 45 12 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">108.9061 106.8286 109.9503 110.1615 110.843 110.0612 108.9732 106.8056 109.8116 110.2248 110.8491 110.0848 113.4985 105.4655 106.4012 110.2471 112.1148 108.7776 112.9784 107.0373 105.6445 111.4876 110.4519 108.9811 113.4767 105.5254 106.3559 110.2782 112.1122 108.7571 112.9387 107.0103 105.6536 111.555 110.4389 108.9816 116.6435 105.7956 105.7009 109.9895 110.3403 107.94 116.6634 105.6487 105.8441 110.2401 110.1005 107.9085 111.6669 106.7138 111.2644 110.3772 110.8633 105.7062 111.8795 110.8608 106.8807 110.7564 110.3692 105.8515 111.6966 106.7292 111.2479 110.3885 110.7888 105.7452 111.7848 110.8396 106.935 110.7036 110.4381 105.9109 109.5647 111.0956 110.7124 108.8206 108.9403 107.6473 109.5907 111.0179 110.7744 108.6695 109.0726 107.6554 110.7223 109.9415 109.7614 109.9685 109.7971 106.5623 110.6626 109.9412 109.833 109.9615 109.7726 106.5857 112.361 109.3114 109.4799 109.6039 109.1848 106.7403 109.7505 109.5228 108.8982 109.0616 109.4068 110.1894 108.8913 109.7488 109.6182 109.3698 110.1833 109.0178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="179">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">4 4 4 7 7 7 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 7 7 7 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 5 5 5 6 6 6 8 8 8 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 8 8 8 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 28 29 13 28 29 13 28 29 50 51 52 50 51 52 50 51 52 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 14 30 31 14 30 31 14 30 31 53 54 55 53 54 55 53 54 55 15 32 33 15 32 33 15 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 17 42 43 17 42 43 17 42 43 10 44 45 10 44 45 10 44 45 9 44 45 9 44 45 9 44 45 12 46 47 12 46 47 12 46 47 11 46 47 11 46 47 11 46 47 14 48 49 14 48 49 14 48 49 13 48 49 13 48 49 13 48</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="179">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.7447"
                                 y3="-0.1725"
                                 z3="-0.3695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.7483"
                                 y3="-0.2122"
                                 z3="0.3680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.9878"
                                 y3="-1.0517"
                                 z3="-0.5483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.8421"
                                 y3="0.6474"
                                 z3="0.9221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.9986"
                                 y3="-1.0978"
                                 z3="0.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.8059"
                                 y3="0.7351"
                                 z3="-0.8357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5227"
                                 y3="-1.0935"
                                 z3="-0.2573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5263"
                                 y3="-1.1243"
                                 z3="0.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.2731"
                                 y3="-0.2366"
                                 z3="-0.4835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.1306"
                                 y3="1.4581"
                                 z3="0.9839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.2791"
                                 y3="-0.2728"
                                 z3="0.4030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.0897"
                                 y3="1.5553"
                                 z3="-0.8513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2416"
                                 y3="-0.2767"
                                 z3="-0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.2726"
                                 y3="-0.2665"
                                 z3="0.1090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.3620"
                                 y3="0.5829"
                                 z3="0.7964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.3285"
                                 y3="0.6729"
                                 z3="-0.7890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0196"
                                 y3="-1.1362"
                                 z3="-0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5232"
                                 y3="0.7290"
                                 z3="-1.5836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5593"
                                 y3="0.5599"
                                 z3="1.6734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.9726"
                                 y3="-1.7990"
                                 z3="0.2541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.8948"
                                 y3="-1.5659"
                                 z3="-1.5116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9997"
                                 y3="1.3419"
                                 z3="0.9714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7895"
                                 y3="-0.0542"
                                 z3="1.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9634"
                                 y3="-1.7595"
                                 z3="-0.4526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.9341"
                                 y3="-1.7082"
                                 z3="1.3291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9681"
                                 y3="1.4353"
                                 z3="-0.7852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7273"
                                 y3="0.1240"
                                 z3="-1.7425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6657"
                                 y3="-1.7325"
                                 z3="0.6222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5040"
                                 y3="-1.7290"
                                 z3="-1.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4947"
                                 y3="-1.8058"
                                 z3="1.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6708"
                                 y3="-1.7120"
                                 z3="-0.7166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.1294"
                                 y3="-0.9200"
                                 z3="-0.5306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.3662"
                                 y3="0.4205"
                                 z3="-1.3545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.1191"
                                 y3="2.2446"
                                 z3="0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1914"
                                 y3="1.9680"
                                 z3="1.9523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.1382"
                                 y3="-0.9525"
                                 z3="0.3556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.3961"
                                 y3="0.2929"
                                 z3="1.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.0981"
                                 y3="2.2596"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.1210"
                                 y3="2.1618"
                                 z3="-1.7639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.0954"
                                 y3="0.3588"
                                 z3="-1.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.2622"
                                 y3="0.3744"
                                 z3="0.7368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.1336"
                                 y3="0.3640"
                                 z3="0.9908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.2844"
                                 y3="0.3803"
                                 z3="-0.7722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.2622"
                                 y3="1.2073"
                                 z3="0.7758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.4628"
                                 y3="-0.0923"
                                 z3="1.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.2271"
                                 y3="1.2973"
                                 z3="-0.7306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.4064"
                                 y3="0.0889"
                                 z3="-1.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.1059"
                                 y3="-1.7874"
                                 z3="-0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.0667"
                                 y3="-1.7871"
                                 z3="0.8632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.4581"
                                 y3="1.2354"
                                 z3="-1.8311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.7821"
                                 y3="1.4963"
                                 z3="-1.3463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.2102"
                                 y3="0.1115"
                                 z3="-2.4308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.2583"
                                 y3="-0.1391"
                                 z3="2.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.5035"
                                 y3="1.0312"
                                 z3="1.9523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.8218"
                                 y3="1.3541"
                                 z3="1.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 36 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1923963 0.0953003 0.0947047</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.16685 -10.16489 -10.16481 -10.16434 -10.16417 -10.13341 -10.13330 -10.12620 -10.10293 -10.10292 -10.10061 -10.10046 -10.08615 -10.08610 -1.15637 -1.15618 -0.98612 -0.96516 -0.95155 -0.93347 -0.92951 -0.92435 -0.90087 -0.89242 -0.86466 -0.82563 -0.80686 -0.80235 -0.79519 -0.77371 -0.76169 -0.72693 -0.72643 -0.71130 -0.70233 -0.68565 -0.68006 -0.67671 -0.67007 -0.66443 -0.65418 -0.63531 -0.63442 -0.61872 -0.61754 -0.60589 -0.60378 -0.59920 -0.59492 -0.59114 -0.58881 -0.58026 -0.57997 -0.57437 -0.57114 -0.56980 -0.56670 -0.56468 -0.54576 -0.53959 -0.53447 -0.53337 -0.53273 -0.52167 -0.49582 -0.49518 -0.49270 -0.49189 -0.48736 -0.48725</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.20073 -0.18817 -0.16178 -0.15881 -0.15717 -0.15526 -0.15024 -0.14851 -0.14513 -0.13842 -0.13287 -0.12869 -0.12281 -0.11925 -0.11236 -0.10865 -0.10498 -0.10211 -0.10107 -0.09752 -0.09058 -0.07979 -0.07620 -0.07019 -0.06687 -0.06274 -0.05872 -0.05693 -0.05580 -0.05245 -0.04613 -0.04314 -0.04014 -0.03530 -0.02942 -0.02237 -0.02035 -0.01866 -0.01029 -0.00848 -0.00638 -0.00422 -0.00343 -0.00053 0.00429 0.00881 0.01124 0.01233 0.01361 0.02203 0.02343 0.02885 0.03120 0.03557 0.04267 0.04698 0.05690 0.06703 0.07410 0.07701 0.08373 0.08651 0.08973 0.09446 0.09895 0.11012 0.11340 0.11388 0.11437 0.11708 0.12009 0.12100 0.13219 0.13503 0.14548 0.14941 0.15124 0.16584 0.17185 0.17736 0.18614 0.20342 0.22105 0.22425 0.22618 0.23903 0.24380 0.25181 0.25419 0.25805 0.26241 0.26451 0.27532 0.27899 0.30355 0.30751 0.31576 0.31810 0.33475 0.34004 0.35236 0.35391 0.36147 0.38065 0.42700 0.44453 0.48610 0.50316 0.60071 0.60161 0.60896 0.61711 0.62525 0.64452 0.66860 0.67019 0.68044 0.68960 0.69571 0.73166 0.74061 0.75015 0.75481 0.78084 0.78411 0.78882 0.78948 0.79701 0.80095 0.80264 0.80728 0.82771 0.84720 0.86126 0.87079 0.87534 0.88877 0.89854 0.90302 0.91420 0.92049 0.92635 0.93406 0.94852 0.96149 0.97842 0.98440 0.99058 0.99098 1.00083 1.00667 1.01396 1.02221 1.04008 1.04729 1.07229 1.08182 1.09379 1.13805 1.15236 1.16998 1.20743 1.22909 1.23174 1.23808 1.26428 1.37581 1.39507 22.22604 22.26368 22.30454 22.33276 22.33830 22.34707 22.34822 22.35116 22.38496 22.40269 22.40677 22.44266 22.45667 22.46368 22.47025 22.48441 22.48494 31.24111 31.24868</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0133 -0.6909 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6910</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">69.1623 -101.2228 -100.2082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4322 7.3183 -0.0561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">113.2519 -57.1332 -56.1187 -0.4322 7.3183 -0.0561</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.8484 -5.7881 0.7837 1.3626 7.4973 0.1107 -0.7454 2.1827 -0.5059 -11.7714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7936.6919 -740.7761 -623.7566 -4.1241 32.1675 0.7705 -2.4188 18.3290 1.1975 -2074.3276 -2098.4377 -211.4814 2.8357 -7.4517 -1.3753</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.900006"
                                 y3="-0.080457"
                                 z3="-0.385019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.889277"
                                 y3="-0.104873"
                                 z3="0.356063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.977199"
                                 y3="-1.208155"
                                 z3="-0.428812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.16174"
                                 y3="0.817049"
                                 z3="0.853483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.966113"
                                 y3="-1.233871"
                                 z3="0.349612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.204313"
                                 y3="0.89943"
                                 z3="-0.784432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.523458"
                                 y3="-0.779795"
                                 z3="-0.256398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.522106"
                                 y3="-0.788522"
                                 z3="0.105114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.41868"
                                 y3="-0.680941"
                                 z3="-0.367615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.599902"
                                 y3="1.357958"
                                 z3="0.909618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.407473"
                                 y3="-0.705044"
                                 z3="0.398206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.642105"
                                 y3="1.441191"
                                 z3="-0.725689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.286124"
                                 y3="0.137777"
                                 z3="-0.177754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.283165"
                                 y3="0.129743"
                                 z3="0.081061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.644099"
                                 y3="0.221595"
                                 z3="0.865997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.684949"
                                 y3="0.301947"
                                 z3="-0.739742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.000964"
                                 y3="-0.729727"
                                 z3="-0.099208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.952265"
                                 y3="0.738851"
                                 z3="-1.669308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.883508"
                                 y3="0.595868"
                                 z3="1.709797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.767409"
                                 y3="-1.8501"
                                 z3="0.445613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.785129"
                                 y3="-1.787154"
                                 z3="-1.348987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.423608"
                                 y3="1.635149"
                                 z3="0.821289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.954108"
                                 y3="0.179786"
                                 z3="1.732704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.796758"
                                 y3="-1.798784"
                                 z3="-0.5848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.734713"
                                 y3="-1.889122"
                                 z3="1.207493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.462253"
                                 y3="1.711565"
                                 z3="-0.713112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.039465"
                                 y3="0.343386"
                                 z3="-1.725482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.58782"
                                 y3="-1.40578"
                                 z3="0.651809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.447383"
                                 y3="-1.453601"
                                 z3="-1.12978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.418763"
                                 y3="-1.549608"
                                 z3="0.900506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.621784"
                                 y3="-1.3171"
                                 z3="-0.860024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.079353"
                                 y3="-1.566188"
                                 z3="-0.322796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.691562"
                                 y3="-0.15064"
                                 z3="-1.298639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.778851"
                                 y3="2.086187"
                                 z3="0.096502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.691603"
                                 y3="1.928806"
                                 z3="1.851802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.07203"
                                 y3="-1.583562"
                                 z3="0.305595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.637131"
                                 y3="-0.257588"
                                 z3="1.382842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.782627"
                                 y3="2.089068"
                                 z3="0.15975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.775198"
                                 y3="2.097186"
                                 z3="-1.605357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.220323"
                                 y3="0.794104"
                                 z3="-1.065179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.33667"
                                 y3="0.78683"
                                 z3="0.716277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.195773"
                                 y3="0.702656"
                                 z3="1.02285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.350204"
                                 y3="0.857226"
                                 z3="-0.74906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.661692"
                                 y3="0.645948"
                                 z3="0.840672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.577695"
                                 y3="-0.384742"
                                 z3="1.790907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.700122"
                                 y3="0.719471"
                                 z3="-0.633283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.658057"
                                 y3="-0.218709"
                                 z3="-1.717241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.088646"
                                 y3="-1.339786"
                                 z3="-1.020559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.083299"
                                 y3="-1.440482"
                                 z3="0.747622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.968778"
                                 y3="1.121789"
                                 z3="-1.82369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.256924"
                                 y3="1.586894"
                                 z3="-1.592624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.672047"
                                 y3="0.09299"
                                 z3="-2.516043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.556793"
                                 y3="-0.119821"
                                 z3="2.480363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.894159"
                                 y3="0.950831"
                                 z3="1.947873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.20008"
                                 y3="1.456272"
                                 z3="1.677115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 36 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2602918 0.0870114 0.0867091</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 246 246 246 246 248 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 84762 LenC2= 13840 LenP2D= 42552.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 1.54D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 247 247 248 249 249 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-776.864564502561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.967077817973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102513315412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.271220652193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304142834220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.282483325502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011262673309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288143668213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005660342711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288242988531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099320318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288256343674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013355143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288217705075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038638599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218196737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218186267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218222738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218223536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218223690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.288218223689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-777.288218224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.740252069280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.844417110529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753414789139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845683.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228260 IEndB=      228260 NGot=  2818572288 MDV=  2224822198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822198 LenY=  2224753113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.24972100e-03 -2.71828398e-01 6.28984567e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013575829 -0.002014539 -0.003104641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010908672 -0.004214081 0.003350132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007250371 0.001213213 -0.001889399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009715608 0.009340592 0.003592315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007644900 0.001733181 0.001917775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010497943 0.011139565 -0.002179848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585735 0.004209234 0.000976451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330813 0.010795954 -0.000830647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004263930 -0.000508522 -0.002186511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003487699 0.002382213 -0.001429165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004405501 -0.000870466 0.001993265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115769 0.001247189 0.001668868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011557657 -0.002567326 0.000667749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016568225 -0.009404208 -0.003308221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005217759 -0.000035123 0.004683072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005406397 0.000650849 -0.004820587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003929944 -0.009879199 0.000527995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011610079 0.002618139 0.002690586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011622566 0.002846973 -0.002343874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002110940 -0.003096199 0.004154258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774971 -0.002729253 -0.004229991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006448245 -0.000689636 -0.001217050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975782 -0.005033101 0.002394560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002221811 -0.002653404 -0.004377513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002556896 -0.003156710 0.004023901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006323193 -0.001554426 0.001157156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232243 -0.004723691 -0.002932928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001642713 -0.002714207 0.003782764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001022828 -0.002992777 -0.004158292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430939 -0.002854328 0.003784708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248239 -0.002459532 -0.003822249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002168042 -0.005355975 -0.002229343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162558 0.003031110 -0.006704124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954688 0.006060703 -0.003652739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003173933 0.002721324 0.004791918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334651 -0.005593757 0.001651390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001330047 0.002403673 0.007071765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956377 0.005811795 0.004215638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358206 0.003168586 -0.004383169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169459 0.004247958 -0.005481785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002408562 0.004781903 0.005600174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001827792 0.004086717 0.005707143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002864501 0.004453540 -0.004738500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004195380 0.002095270 0.000653072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108620 -0.003972189 0.006121436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004203296 0.002109618 -0.000577707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875522 -0.003326427 -0.006554509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855096 -0.005625733 -0.005065835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313363 -0.005751220 0.005131288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004194895 0.001165372 -0.001773786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002874597 0.001015345 -0.000088541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023887 -0.001652817 -0.003045437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001908054 -0.002115628 0.002791517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004379825 0.001013408 0.001806861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872948 0.001201049 0.000218637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016568225</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004615925</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306879057225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901857518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022800294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901809701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901976526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901979436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901980341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306901980403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-777.306901980</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.730056965248e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778162210448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721238699992e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845683.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228260 IEndB=      228260 NGot=  2818572288 MDV=  2224822198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822198 LenY=  2224753113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-14.342283 -14.342232 -10.179882 -10.179861 -10.166696 -10.166543 -10.165035 -10.164994 -10.161109 -10.160875 -10.137250 -10.137230 -10.132957 -10.105757 -10.105634 -10.104198 -10.104180 -10.090279 -10.090187 -1.142181 -1.142122 -0.974664 -0.953755 -0.941998 -0.923276 -0.919702 -0.919138 -0.892669 -0.882432 -0.854733 -0.818579 -0.798642 -0.795827 -0.788422 -0.768514 -0.757611 -0.720986 -0.720885 -0.701154 -0.695116 -0.677645 -0.671168 -0.664781 -0.664665 -0.658475 -0.643698 -0.630121 -0.624581 -0.611908 -0.606480 -0.597331 -0.596113 -0.589394 -0.587754 -0.585262 -0.582431 -0.574585 -0.574405 -0.569259 -0.565278 -0.564789 -0.561571 -0.556505 -0.541652 -0.537878 -0.533901 -0.529289 -0.529237 -0.520691 -0.494915 -0.493626 -0.491302 -0.490959 -0.486713 -0.486652 -0.202833 -0.189608 -0.159945 -0.159492 -0.155494 -0.149729 -0.143168 -0.142837 -0.141159 -0.139416 -0.134963 -0.133336 -0.123649 -0.114769 -0.112495 -0.109058 -0.104618 -0.102260 -0.100964 -0.098752 -0.094770 -0.082788 -0.077770 -0.072002 -0.067825 -0.067509 -0.063997 -0.063561 -0.059730 -0.054633 -0.046643 -0.043661 -0.042779 -0.036615 -0.033871 -0.028301 -0.024112 -0.022839 -0.013577 -0.009152 -0.008115 -0.006377 -0.001659 0.000065 0.000915 0.005382 0.007109 0.007642 0.012794 0.018897 0.021637 0.026195 0.027031 0.035437 0.038214 0.046730 0.053735 0.067387 0.074211 0.075991 0.080886 0.084448 0.086067 0.088311 0.098151 0.103307 0.106069 0.106886 0.115746 0.118632 0.121996 0.123041 0.133949 0.134412 0.142620 0.145175 0.153743 0.168594 0.170469 0.175479 0.180021 0.199660 0.210974 0.213317 0.216693 0.228162 0.229388 0.234801 0.242550 0.256804 0.258769 0.267030 0.270056 0.276597 0.293763 0.303332 0.305554 0.313467 0.325546 0.326628 0.336576 0.352178 0.359014 0.375442 0.423911 0.429197 0.481477 0.488584 0.588791 0.592216 0.604953 0.608573 0.616957 0.639907 0.660159 0.669485 0.673510 0.693915 0.697936 0.728661 0.734107 0.749350 0.752741 0.765222 0.770962 0.782605 0.789218 0.794242 0.794602 0.799560 0.804160 0.809844 0.828437 0.836340 0.845891 0.854993 0.866605 0.884928 0.889096 0.898008 0.911935 0.915756 0.931879 0.939090 0.953105 0.969221 0.979369 0.984456 0.985752 0.986811 0.992758 1.006615 1.007195 1.025316 1.027996 1.052073 1.066781 1.080654 1.123957 1.138240 1.139934 1.185529 1.220051 1.220737 1.228912 1.253425 1.379825 1.394451 22.222052 22.255997 22.304268 22.332557 22.339282 22.349252 22.349884 22.352128 22.384596 22.402595 22.406349 22.436910 22.447185 22.453037 22.455351 22.470080 22.470559 31.243885 31.255400</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">22.049906 22.049909 15.957306 15.957339 15.957433 15.957441 15.957391 15.957392 15.955709 15.955702 15.956907 15.957348 15.958011 15.957025 15.957045 15.957034 15.957048 15.957948 15.957950 1.754916 1.755293 1.344274 1.363404 1.398902 1.451146 1.431128 1.443059 1.409459 1.426868 1.517740 1.473429 1.367504 1.421148 1.514470 1.481539 1.254771 1.243442 1.250187 1.095592 1.181258 1.081996 1.186599 1.239160 1.110578 1.243174 0.985047 1.026711 1.068279 1.135162 1.136763 1.082410 1.119138 1.137965 1.124418 1.160161 1.217218 1.226061 1.196410 1.197778 1.247489 1.203347 1.274833 1.307607 1.150674 1.492335 1.215703 1.121482 1.121478 1.070361 1.347412 1.362372 1.354159 1.363259 1.121669 1.122265 1.812036 1.796897 1.336746 1.143881 1.815534 1.683529 1.685373 1.681300 1.508897 1.747551 1.610977 1.292794 1.235898 1.215567 1.128776 1.175966 1.091189 1.109768 1.139861 1.126034 1.129693 1.011849 1.148697 1.362289 1.244659 1.275299 1.172593 1.252468 1.274531 1.211846 1.348861 1.347142 1.300177 1.413175 1.315533 1.415766 1.280616 1.448019 1.354719 1.255924 1.303473 1.421724 1.438787 1.241430 1.486769 1.410397 1.477875 1.423443 1.558172 1.513977 1.556656 1.248686 1.580022 1.173268 1.442862 1.269221 1.538460 1.314499 1.288379 1.394375 1.260551 1.364656 1.370341 1.451171 1.622110 1.768663 1.648629 1.452762 1.879098 1.420935 1.466553 1.640384 1.571868 1.556952 1.859492 1.876191 1.383420 1.471267 1.733133 1.715679 1.309100 1.847567 2.140086 2.004514 1.868263 2.162514 1.969885 2.336808 2.184909 1.538382 2.234191 1.922356 1.805249 1.826132 2.346929 1.817066 1.822462 1.703544 1.899362 2.034012 1.824238 1.932484 2.076279 1.670536 2.002964 1.590447 2.169229 1.752791 2.451322 2.789859 2.479731 2.450805 2.882320 2.778804 2.404280 2.777440 2.834303 2.977137 2.801627 2.967639 3.058821 2.886542 3.116900 2.753915 2.599515 3.107698 3.006633 3.065583 3.088186 3.060175 3.061863 3.024286 2.898238 2.616340 2.594872 2.609642 2.669775 2.688906 2.701163 2.589565 2.572612 2.601807 2.643248 2.602382 2.598003 2.630982 2.677383 2.716070 2.759727 2.754045 2.731382 2.777406 2.779757 2.686317 2.685859 2.690978 2.741686 2.740682 2.771488 2.844996 2.861682 2.877459 2.816030 2.811242 2.841690 3.066803 4.345803 4.014191 57.400470 57.397821 57.416213 57.408704 57.400514 57.408386 57.410866 57.407867 57.400019 57.399968 57.399552 57.388318 57.375379 57.388506 57.389321 57.371883 57.372228 80.068696 80.068603</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.730056965248D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3270.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:37:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115896</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H36N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.90001"
                        y3="-0.08046"
                        z3="-0.38502"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.88928"
                        y3="-0.10487"
                        z3="0.35606"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.9772"
                        y3="-1.20816"
                        z3="-0.42881"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.16174"
                        y3="0.81705"
                        z3="0.85348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.96611"
                        y3="-1.23387"
                        z3="0.34961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.20431"
                        y3="0.89943"
                        z3="-0.78443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.52346"
                        y3="-0.7798"
                        z3="-0.2564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52211"
                        y3="-0.78852"
                        z3="0.10511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.41868"
                        y3="-0.68094"
                        z3="-0.36762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.5999"
                        y3="1.35796"
                        z3="0.90962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.40747"
                        y3="-0.70504"
                        z3="0.39821"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.6421"
                        y3="1.44119"
                        z3="-0.72569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.28612"
                        y3="0.13778"
                        z3="-0.17775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.28317"
                        y3="0.12974"
                        z3="0.08106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.6441"
                        y3="0.2216"
                        z3="0.8660"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.68495"
                        y3="0.30195"
                        z3="-0.73974"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.00096"
                        y3="-0.72973"
                        z3="-0.09921"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.95227"
                        y3="0.73885"
                        z3="-1.66931"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.88351"
                        y3="0.59587"
                        z3="1.7098"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.76741"
                        y3="-1.8501"
                        z3="0.44561"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.78513"
                        y3="-1.78715"
                        z3="-1.34899"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.42361"
                        y3="1.63515"
                        z3="0.82129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.95411"
                        y3="0.17979"
                        z3="1.7327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79676"
                        y3="-1.79878"
                        z3="-0.5848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73471"
                        y3="-1.88912"
                        z3="1.20749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.46225"
                        y3="1.71157"
                        z3="-0.71311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.03946"
                        y3="0.34339"
                        z3="-1.72548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.58782"
                        y3="-1.40578"
                        z3="0.65181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.44738"
                        y3="-1.4536"
                        z3="-1.12978"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.41876"
                        y3="-1.54961"
                        z3="0.90051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62178"
                        y3="-1.3171"
                        z3="-0.86002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.07935"
                        y3="-1.56619"
                        z3="-0.3228"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.69156"
                        y3="-0.15064"
                        z3="-1.29864"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.77885"
                        y3="2.08619"
                        z3="0.0965"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.6916"
                        y3="1.92881"
                        z3="1.8518"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.07203"
                        y3="-1.58356"
                        z3="0.3056"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63713"
                        y3="-0.25759"
                        z3="1.38284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.78263"
                        y3="2.08907"
                        z3="0.15975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7752"
                        y3="2.09719"
                        z3="-1.60536"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.22032"
                        y3="0.7941"
                        z3="-1.06518"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.33667"
                        y3="0.78683"
                        z3="0.71628"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.19577"
                        y3="0.70266"
                        z3="1.02285"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3502"
                        y3="0.85723"
                        z3="-0.74906"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.66169"
                        y3="0.64595"
                        z3="0.84067"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.5777"
                        y3="-0.38474"
                        z3="1.79091"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.70012"
                        y3="0.71947"
                        z3="-0.63328"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.65806"
                        y3="-0.21871"
                        z3="-1.71724"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.08865"
                        y3="-1.33979"
                        z3="-1.02056"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.0833"
                        y3="-1.44048"
                        z3="0.74762"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.96878"
                        y3="1.12179"
                        z3="-1.82369"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.25692"
                        y3="1.58689"
                        z3="-1.59262"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.67205"
                        y3="0.09299"
                        z3="-2.51604"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.55679"
                        y3="-0.11982"
                        z3="2.48036"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.89416"
                        y3="0.95083"
                        z3="1.94787"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.20008"
                        y3="1.45627"
                        z3="1.67712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
               </bondArray>
               <formula concise="C 17 H 36 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9447.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000115896-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115896</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000930 0.000153 0.071403 0.023354</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.475038e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1506.6109124825</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H36N2(2+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.901407"
                                 y3="-0.141008"
                                 z3="0.365974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.88891"
                                 y3="-0.091752"
                                 z3="-0.362903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.979859"
                                 y3="-1.265204"
                                 z3="0.281773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.160396"
                                 y3="0.889875"
                                 z3="-0.764563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.964536"
                                 y3="-1.215679"
                                 z3="-0.481515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.203361"
                                 y3="0.77812"
                                 z3="0.883309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.525418"
                                 y3="-0.823216"
                                 z3="0.161656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.520652"
                                 y3="-0.79754"
                                 z3="-0.191903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.420689"
                                 y3="-0.732699"
                                 z3="0.278105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.5979"
                                 y3="1.435418"
                                 z3="-0.761662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.406526"
                                 y3="-0.686491"
                                 z3="-0.468676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.641811"
                                 y3="1.321301"
                                 z3="0.887508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286998"
                                 y3="0.095885"
                                 z3="0.187903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.282653"
                                 y3="0.113761"
                                 z3="-0.066794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.643365"
                                 y3="0.30259"
                                 z3="-0.846961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.683423"
                                 y3="0.186383"
                                 z3="0.775257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.000719"
                                 y3="-0.75893"
                                 z3="0.014392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.954655"
                                 y3="0.529376"
                                 z3="1.733873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.885844"
                                 y3="0.756198"
                                 z3="-1.629646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.769485"
                                 y3="-1.805435"
                                 z3="-0.658768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.789736"
                                 y3="-1.943848"
                                 z3="1.131566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.421443"
                                 y3="1.698324"
                                 z3="-0.639974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.952168"
                                 y3="0.354837"
                                 z3="-1.709349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.79323"
                                 y3="-1.88148"
                                 z3="0.383526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.733683"
                                 y3="-1.770448"
                                 z3="-1.407689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.462267"
                                 y3="1.594035"
                                 z3="0.902415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.036561"
                                 y3="0.120383"
                                 z3="1.755946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.58913"
                                 y3="-1.34347"
                                 z3="-0.81103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.451322"
                                 y3="-1.590689"
                                 z3="0.954179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.417653"
                                 y3="-1.464632"
                                 z3="-1.067665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.618372"
                                 y3="-1.431004"
                                 z3="0.708095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.082236"
                                 y3="-1.606553"
                                 z3="0.133553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.694356"
                                 y3="-0.309673"
                                 z3="1.262303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.777253"
                                 y3="2.068218"
                                 z3="0.12766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.687631"
                                 y3="2.108305"
                                 z3="-1.634106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.070015"
                                 y3="-1.570662"
                                 z3="-0.474161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.638083"
                                 y3="-0.131856"
                                 z3="-1.3967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.784301"
                                 y3="2.064095"
                                 z3="0.080385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.774327"
                                 y3="1.874489"
                                 z3="1.835285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.221785"
                                 y3="0.648616"
                                 z3="1.143337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.335561"
                                 y3="0.841042"
                                 z3="-0.627878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.197232"
                                 y3="0.788651"
                                 z3="-0.938608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.349263"
                                 y3="0.743616"
                                 z3="0.839668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.660542"
                                 y3="0.722675"
                                 z3="-0.775612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.576266"
                                 y3="-0.196428"
                                 z3="-1.833871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.699192"
                                 y3="0.611967"
                                 z3="0.717568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.654564"
                                 y3="-0.440439"
                                 z3="1.688259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.084982"
                                 y3="-1.468444"
                                 z3="0.861737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.084511"
                                 y3="-1.37027"
                                 z3="-0.906822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.970983"
                                 y3="0.893851"
                                 z3="1.92883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.258304"
                                 y3="1.379825"
                                 z3="1.753566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.676349"
                                 y3="-0.207592"
                                 z3="2.503316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.559485"
                                 y3="0.131709"
                                 z3="-2.475949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.897214"
                                 y3="1.134361"
                                 z3="-1.825137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.203283"
                                 y3="1.60836"
                                 z3="-1.50171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 36 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H36N2/c1-18(12-6-3-7-13-18)16-10-5-11-17-19(2)14-8-4-9-15-19/h3-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:18.4,19.4/rA:55N4N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2602918 0.0870114 0.0867091</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 84762 LenC2= 13840 LenP2D= 42552.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 1.54D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 247 247 248 248 249 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-776.906482030688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.989785506098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083303475410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.287724486682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297938980584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.300413698561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012689211880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306316505527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005902806965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306425619544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109114017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306440224395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014604851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306728261072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288036677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729386728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001125655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729389793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729425064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729426603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729426784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.306729426736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-777.306729427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.730065576486e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778163172268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721238972711e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602846131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228708 IEndB=      228708 NGot=  2818572288 MDV=  2224821750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224821750 LenY=  2224752665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571472 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=602633289.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.62D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.09D+00 4.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.78D-03 9.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.18D-06 8.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.55D-11 4.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.47D-15 3.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 713 with 168 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 186.80 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">236.609 0.182 163.615 -3.816 0.154 160.180</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">297.847 0.097 278.681 -1.461 -0.051 278.821</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3564.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:45:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.34226 -14.34223 -10.17988 -10.17985 -10.16669 -10.16653 -10.16502 -10.16499 -10.16110 -10.16088 -10.13725 -10.13722 -10.13295 -10.10575 -10.10563 -10.10419 -10.10416 -10.09027 -10.09018 -1.14217 -1.14212 -0.97466 -0.95375 -0.94199 -0.92327 -0.91971 -0.91914 -0.89267 -0.88243 -0.85473 -0.81858 -0.79864 -0.79583 -0.78842 -0.76851 -0.75761 -0.72098 -0.72088 -0.70115 -0.69511 -0.67764 -0.67116 -0.66478 -0.66466 -0.65847 -0.64369 -0.63012 -0.62458 -0.61191 -0.60648 -0.59732 -0.59611 -0.58939 -0.58775 -0.58526 -0.58243 -0.57458 -0.57441 -0.56926 -0.56528 -0.56479 -0.56158 -0.55651 -0.54165 -0.53787 -0.53390 -0.52929 -0.52924 -0.52069 -0.49491 -0.49362 -0.49130 -0.49096 -0.48671 -0.48665</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.20282 -0.18960 -0.15995 -0.15949 -0.15550 -0.14973 -0.14317 -0.14284 -0.14116 -0.13942 -0.13497 -0.13333 -0.12365 -0.11476 -0.11250 -0.10905 -0.10461 -0.10225 -0.10096 -0.09875 -0.09477 -0.08278 -0.07776 -0.07200 -0.06782 -0.06750 -0.06399 -0.06356 -0.05972 -0.05463 -0.04664 -0.04366 -0.04278 -0.03661 -0.03387 -0.02830 -0.02411 -0.02283 -0.01356 -0.00915 -0.00812 -0.00637 -0.00166 0.00006 0.00092 0.00538 0.00711 0.00764 0.01279 0.01890 0.02164 0.02620 0.02703 0.03544 0.03821 0.04673 0.05374 0.06739 0.07422 0.07599 0.08089 0.08445 0.08607 0.08832 0.09815 0.10331 0.10607 0.10689 0.11575 0.11863 0.12200 0.12305 0.13396 0.13444 0.14263 0.14518 0.15375 0.16861 0.17048 0.17550 0.18004 0.19967 0.21099 0.21332 0.21671 0.22817 0.22940 0.23481 0.24257 0.25683 0.25877 0.26704 0.27006 0.27661 0.29377 0.30333 0.30556 0.31347 0.32556 0.32664 0.33658 0.35220 0.35902 0.37545 0.42395 0.42919 0.48151 0.48859 0.58877 0.59223 0.60498 0.60858 0.61697 0.63992 0.66017 0.66951 0.67352 0.69393 0.69796 0.72866 0.73412 0.74935 0.75274 0.76524 0.77097 0.78261 0.78925 0.79423 0.79462 0.79956 0.80415 0.80985 0.82845 0.83634 0.84589 0.85499 0.86661 0.88494 0.88911 0.89801 0.91194 0.91577 0.93188 0.93909 0.95311 0.96922 0.97937 0.98446 0.98576 0.98681 0.99276 1.00662 1.00721 1.02531 1.02799 1.05208 1.06678 1.08066 1.12396 1.13825 1.13994 1.18553 1.22004 1.22072 1.22891 1.25343 1.37984 1.39446 22.22206 22.25600 22.30427 22.33256 22.33929 22.34926 22.34989 22.35214 22.38460 22.40260 22.40636 22.43692 22.44719 22.45304 22.45536 22.47008 22.47057 31.24389 31.25541</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.086775 -0.086060 -0.340222 -0.347952 -0.340483 -0.348488 -0.349352 -0.349506 -0.452275 -0.445481 -0.452338 -0.444192 -0.415906 -0.416067 -0.399734 -0.399566 -0.364636 -0.582122 -0.584012 0.259834 0.267975 0.259025 0.260879 0.260604 0.267560 0.259333 0.261279 0.266568 0.268923 0.267413 0.268031 0.272176 0.242370 0.242337 0.266664 0.272331 0.241664 0.241867 0.267062 0.236938 0.236396 0.234539 0.238846 0.273664 0.218873 0.273704 0.219049 0.220497 0.216079 0.282742 0.262065 0.266509 0.266230 0.282872 0.262267</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.086775 -0.086060 0.187587 0.171953 0.187682 0.172123 0.186139 0.185937 0.062271 0.063520 0.061657 0.064737 0.057428 0.057319 0.092803 0.093187 0.071939 0.229194 0.227357</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07658975e-02 -2.36728124e-01 -2.53423815e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36609358e+02 1.82354403e-01 1.63615445e+02 -3.81570778e+00 1.53988021e-01 1.60179917e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-24.1967 -6.8796 -0.0009 0.0008 0.0013 4.8934 13.0071 24.0004 41.6444</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">-12.3058 22.5731 41.6127 59.0365 71.6075 110.2930 115.8925 134.2214 138.6740 153.6370 162.3293 182.9570 191.3420 223.3315 256.8375 277.0027 305.5457 311.7240 318.5692 332.0540 340.7364 355.3968 385.7324 414.8442 418.4162 424.2090 461.6871 464.8464 471.7332 493.7404 494.7543 578.1361 599.2049 678.8128 688.3864 742.3109 763.5866 768.9890 770.7209 822.7402 827.5066 827.7829 850.0956 851.8044 857.4903 859.7521 881.3207 896.3156 928.5243 931.1640 938.8973 962.3218 972.2250 974.2659 990.4324 1003.6168 1005.9315 1027.5732 1029.9732 1050.2693 1051.8183 1062.8753 1085.6912 1106.3376 1110.5169 1112.2690 1116.8906 1119.7637 1136.2583 1172.5202 1174.2335 1179.6383 1181.0646 1185.0146 1202.1613 1216.8696 1230.9451 1254.6979 1264.4829 1264.8584 1266.7755 1282.0255 1287.9473 1293.7315 1305.3825 1311.2752 1316.9059 1328.8702 1333.3512 1335.8557 1338.4008 1349.0016 1352.0036 1355.1183 1356.0664 1360.1254 1362.6019 1366.5749 1372.6035 1374.4278 1399.4830 1402.0228 1430.8390 1431.3397 1449.5547 1452.5753 1458.2949 1459.9906 1461.8314 1464.9775 1467.4336 1468.6619 1469.3226 1471.3357 1472.2021 1475.4152 1481.6713 1483.2725 1487.0341 1488.0303 1491.6961 1496.7862 1501.5812 2974.5595 2997.3208 2997.9815 2998.3567 3001.5341 3007.4334 3007.5991 3008.5456 3009.3748 3010.4400 3012.0969 3014.8348 3015.5703 3017.7961 3018.1625 3024.0679 3034.8369 3035.9559 3054.7061 3062.6513 3062.7087 3063.3339 3064.9933 3065.0898 3082.3649 3082.4330 3084.6536 3087.7052 3092.2543 3093.2141 3098.7064 3099.3682 3144.5143 3145.1093 3163.8482 3166.3218</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">2.9390 3.4874 3.6975 2.5330 1.9936 3.1954 2.5415 2.2629 2.6241 2.7100 1.6044 1.3869 1.6695 2.8460 1.6967 1.4601 2.4491 2.9241 2.7155 1.8334 2.0014 2.7554 2.2122 2.4163 2.1037 2.1580 2.9869 2.9982 2.4446 2.0542 2.8727 1.9825 2.1168 3.6859 3.6262 1.0765 1.2224 1.6098 1.5512 1.6500 2.0287 1.9749 2.0339 2.0208 2.1932 2.5750 2.5487 2.3439 1.6270 1.5647 2.0255 2.3407 1.8967 1.9136 1.5491 2.2582 2.2803 3.5388 3.3255 2.1792 2.2322 2.6709 3.0532 1.4404 1.6475 1.6290 1.4466 1.3763 1.4801 1.9905 1.9092 1.4245 1.4106 1.7600 1.4464 1.4812 1.5594 1.2372 1.2676 1.2781 1.2378 1.1665 1.2084 1.2016 1.2121 1.0772 1.2422 1.2381 1.2740 1.2444 1.2960 1.3305 1.3505 1.3976 1.4082 1.4339 1.4059 1.3865 1.3378 1.3311 1.3191 1.3238 1.1523 1.1536 1.0825 1.0832 1.0717 1.0666 1.0683 1.0727 1.0734 1.0747 1.0838 1.0871 1.0698 1.0859 1.0866 1.0760 1.0699 1.0874 1.0799 1.0811 1.0592 1.0591 1.0685 1.0594 1.0686 1.0594 1.0626 1.0626 1.0614 1.0602 1.0588 1.0617 1.0597 1.0600 1.0603 1.0602 1.1008 1.0352 1.0349 1.1032 1.0996 1.1000 1.1048 1.0982 1.0981 1.1005 1.1001 1.1071 1.1069 1.1066 1.1062 1.1067 1.1065 1.1045 1.1045 1.1026 1.1023</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0003 0.0010 0.0038 0.0052 0.0060 0.0229 0.0201 0.0240 0.0297 0.0377 0.0249 0.0274 0.0360 0.0836 0.0659 0.0660 0.1347 0.1674 0.1624 0.1191 0.1369 0.2051 0.1939 0.2450 0.2170 0.2288 0.3751 0.3817 0.3205 0.2951 0.4143 0.3904 0.4478 1.0007 1.0124 0.3495 0.4199 0.5609 0.5429 0.6581 0.8185 0.7973 0.8660 0.8639 0.9501 1.1214 1.1664 1.1095 0.8265 0.7994 1.0520 1.2771 1.0563 1.0702 0.8953 1.3401 1.3595 2.2015 2.0785 1.4163 1.4550 1.7777 2.1204 1.0387 1.1971 1.1874 1.0632 1.0168 1.1259 1.6123 1.5510 1.1679 1.1593 1.4561 1.2315 1.2922 1.3922 1.1475 1.1941 1.2047 1.1703 1.1296 1.1811 1.1849 1.2169 1.0912 1.2693 1.2881 1.3345 1.3083 1.3679 1.4266 1.4545 1.5122 1.5257 1.5628 1.5380 1.5256 1.4850 1.4815 1.5222 1.5331 1.3900 1.3924 1.3401 1.3466 1.3428 1.3395 1.3450 1.3564 1.3619 1.3657 1.3786 1.3866 1.3661 1.3927 1.4055 1.3947 1.3939 1.4186 1.4157 1.4270 1.4071 5.5210 5.6556 5.6100 5.6603 5.6233 5.6627 5.6631 5.6604 5.6572 5.6536 5.6753 5.6748 5.6795 5.6894 5.6900 5.9310 5.6176 5.6201 6.0650 6.0770 6.0792 6.1086 6.0787 6.0785 6.1603 6.1587 6.2064 6.2175 6.2342 6.2361 6.2611 6.2624 6.4344 6.4372 6.5025 6.5111</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.2250 0.1958 0.0247 0.0418 0.0849 0.3544 0.9237 0.1178 0.0811 0.2725 0.2599 0.2281 0.2419 0.9138 0.2697 0.2321 0.0597 1.2876 0.0883 0.0166 0.2227 0.3890 0.0020 0.4415 0.0516 0.5236 0.0641 0.0917 0.0331 1.8227 0.7982 0.7345 4.0088 0.6373 10.8392 13.5222 0.4407 6.1713 1.7695 13.5620 1.9101 3.4522 8.2453 4.3475 75.5656 11.9104 1.7925 19.0215 22.4782 17.4162 11.7128 10.7059 10.8553 5.8590 1.5024 2.4594 11.3431 18.4428 4.8006 1.1448 0.7596 4.3154 0.7392 1.8955 0.1788 0.2768 0.0172 2.8877 0.4951 5.4490 1.4286 3.5131 3.6388 1.0459 0.3694 4.7878 1.7113 6.5752 2.8688 7.0714 17.6022 1.3435 3.0702 7.5737 1.8265 1.5373 0.5511 3.6198 1.2861 3.0494 0.1146 0.3723 2.4480 0.1336 1.4383 5.2733 1.5533 3.8083 3.9035 3.0104 6.8466 0.5479 17.8198 26.5849 3.6422 5.4772 1.1993 5.7603 16.0350 26.1859 13.2455 16.4026 38.2408 1.7124 21.9660 18.3116 0.9244 43.0406 56.8729 5.4648 7.2714 41.5929 21.1786 8.3192 10.3407 3.7964 8.2691 10.0479 11.9535 11.3040 8.7474 8.5024 11.9959 12.3329 8.8467 11.1711 22.0320 21.2609 2.8222 3.8630 3.9738 0.1707 5.7681 4.4946 6.9492 6.9050 18.3897 6.4753 21.5756 1.3839 13.9739 6.8906 37.2521 21.3270 20.4356 4.2028 4.1975 3.7428 3.5145</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="55">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
